4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

C35H40N10O2 — CID 140930526

IUPAC4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESCN1CCN(C(C)(C)C=C(C#N)C(=O)N2CCC[C@H]2Cn2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccc32)CC1
InChIInChI=1S/C35H40N10O2/c1-35(2,43-19-17-42(3)18-20-43)21-26(22-36)34(47)44-16-6-7-27(44)23-45-28-13-15-39-32(37)30(28)31(41-45)24-9-11-25(12-10-24)33(46)40-29-8-4-5-14-38-29/h4-5,8-15,21,27H,6-7,16-20,23H2,1-3H3,(H2,37,39)(H,38,40,46)/t27-/m0/s1
InChIKeyADCCENXUXDKHCB-MHZLTWQESA-N
MW632.77 g/mol
LogP3.79
Rot. Bonds8

About 4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide

4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 140930526) has the molecular formula C35H40N10O2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
PubChem CID140930526
Molecular FormulaC35H40N10O2
Molecular Weight632.77 g/mol
Exact Mass632.33
IUPAC Name4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESCN1CCN(C(C)(C)C=C(C#N)C(=O)N2CCC[C@H]2Cn2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccc32)CC1
InChIInChI=1S/C35H40N10O2/c1-35(2,43-19-17-42(3)18-20-43)21-26(22-36)34(47)44-16-6-7-27(44)23-45-28-13-15-39-32(37)30(28)31(41-45)24-9-11-25(12-10-24)33(46)40-29-8-4-5-14-38-29/h4-5,8-15,21,27H,6-7,16-20,23H2,1-3H3,(H2,37,39)(H,38,40,46)/t27-/m0/s1
InChIKeyADCCENXUXDKHCB-MHZLTWQESA-N
XLogP3.79
TPSA149.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.77
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide (CID 140930526) is 4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is CN1CCN(C(C)(C)C=C(C#N)C(=O)N2CCC[C@H]2Cn2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccc32)CC1.
What is the InChIKey of 4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is ADCCENXUXDKHCB-MHZLTWQESA-N. The full InChI is InChI=1S/C35H40N10O2/c1-35(2,43-19-17-42(3)18-20-43)21-26(22-36)34(47)44-16-6-7-27(44)23-45-28-13-15-39-32(37)30(28)31(41-45)24-9-11-25(12-10-24)33(46)40-29-8-4-5-14-38-29/h4-5,8-15,21,27H,6-7,16-20,23H2,1-3H3,(H2,37,39)(H,38,40,46)/t27-/m0/s1.
What are the key properties of 4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 632.77 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-1-[[(2S)-1-[2-cyano-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enoyl]pyrrolidin-2-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 140930526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).